# his-ntr heme f, hard charge, by Agnes
# Modified by Beicer C. Tapia
# 12/22/08
# Protein: Cytochrome b6f complex
# PDB: 1VF5.pdb

# NOTE - CYS ATOMS DELETED SO IT COULD BE MONO-HEME TYPE
# NOTE - THIS FILE DOES CONTAIN THE N-TERMINAL
# NOTE - ADDED IN Fe - LIG N (FROM TYROSINE RESIDUES - tyl.tpl)

# NOTE - This needs to be added in name.txt as well as the Tyrososine part
# HEF, Heme f including one his ligand has FE(II) and FE(III) states
#*****HEM*C*304  *****HEF*C*304
#*N  *HIS*C  26  *****BKB******   backbone residue
#*CA *HIS*C  26  *****BKB******   backbone residue
#*C  *HIS*C  26  *****BKB******   backbone residue
#*O  *HIS*C  26  *****BKB******   backbone residue
#*****HIS*C  26  a****HEF*C*304

# NOTE - THIS PART IS ALSO NEEDED SINCE FORMS PART OF THE N-TER
# 5. Tyrosine C -1 - Named TYL
#*****TYR*C   1  *****TYL*C***1


CONFLIST HEF        HEFBK HEF01 HEF+1 

NATOM    HEFBK      0
NATOM    HEF01      68
NATOM    HEF+1      68

IATOM    HEF01 aCB  0
IATOM    HEF01 1HB  1
IATOM    HEF01 2HB  2
IATOM    HEF01 aCG  3
IATOM    HEF01 aND1 4
IATOM    HEF01 aHD1 5
IATOM    HEF01 aCE1 6
IATOM    HEF01 aHE1 7
IATOM    HEF01 aNE2 8
IATOM    HEF01 aCD2 9
IATOM    HEF01 aHD2 10
IATOM    HEF01 FE   11
IATOM    HEF01  CHA 12
IATOM    HEF01  CHB 13
IATOM    HEF01  CHC 14
IATOM    HEF01  CHD 15
IATOM    HEF01  N A 16
IATOM    HEF01  C1A 17
IATOM    HEF01  C2A 18
IATOM    HEF01  C3A 19
IATOM    HEF01  C4A 20
IATOM    HEF01  CMA 21
IATOM    HEF01  N B 22
IATOM    HEF01  C1B 23
IATOM    HEF01  C2B 24
IATOM    HEF01  C3B 25
IATOM    HEF01  CAB 26
IATOM    HEF01  CBB 27
IATOM    HEF01  C4B 28
IATOM    HEF01  CMB 29
IATOM    HEF01  N C 30
IATOM    HEF01  C1C 31
IATOM    HEF01  C2C 32
IATOM    HEF01  C3C 33
IATOM    HEF01  C4C 34
IATOM    HEF01  CMC 35
IATOM    HEF01  CAC 36
IATOM    HEF01  CBC 37
IATOM    HEF01  N D 38
IATOM    HEF01  C1D 39
IATOM    HEF01  C2D 40
IATOM    HEF01  C3D 41
IATOM    HEF01  C4D 42
IATOM    HEF01  CMD 43
IATOM    HEF01  HHA 44
IATOM    HEF01  HHB 45
IATOM    HEF01  HHC 46
IATOM    HEF01  HHD 47
IATOM    HEF01 1HMA 48
IATOM    HEF01 2HMA 49
IATOM    HEF01 3HMA 50
IATOM    HEF01 1HMB 51
IATOM    HEF01 2HMB 52
IATOM    HEF01 3HMB 53
IATOM    HEF01  HAB 54
IATOM    HEF01 1HBB 55
IATOM    HEF01 3HBB 56
IATOM    HEF01 2HBB 57
IATOM    HEF01 1HMC 58
IATOM    HEF01 2HMC 59
IATOM    HEF01 3HMC 60
IATOM    HEF01  HAC 61
IATOM    HEF01 1HBC 62
IATOM    HEF01 2HBC 63
IATOM    HEF01 3HBC 64
IATOM    HEF01 1HMD 65
IATOM    HEF01 2HMD 66
IATOM    HEF01 3HMD 67

IATOM    HEF+1 aCB  0
IATOM    HEF+1 1HB  1
IATOM    HEF+1 2HB  2
IATOM    HEF+1 aCG  3
IATOM    HEF+1 aND1 4
IATOM    HEF+1 aHD1 5
IATOM    HEF+1 aCE1 6
IATOM    HEF+1 aHE1 7
IATOM    HEF+1 aNE2 8
IATOM    HEF+1 aCD2 9
IATOM    HEF+1 aHD2 10
IATOM    HEF+1 FE   11
IATOM    HEF+1  CHA 12
IATOM    HEF+1  CHB 13
IATOM    HEF+1  CHC 14
IATOM    HEF+1  CHD 15
IATOM    HEF+1  N A 16
IATOM    HEF+1  C1A 17
IATOM    HEF+1  C2A 18
IATOM    HEF+1  C3A 19
IATOM    HEF+1  C4A 20
IATOM    HEF+1  CMA 21
IATOM    HEF+1  N B 22
IATOM    HEF+1  C1B 23
IATOM    HEF+1  C2B 24
IATOM    HEF+1  C3B 25
IATOM    HEF+1  CAB 26
IATOM    HEF+1  CBB 27
IATOM    HEF+1  C4B 28
IATOM    HEF+1  CMB 29
IATOM    HEF+1  N C 30
IATOM    HEF+1  C1C 31
IATOM    HEF+1  C2C 32
IATOM    HEF+1  C3C 33
IATOM    HEF+1  C4C 34
IATOM    HEF+1  CMC 35
IATOM    HEF+1  CAC 36
IATOM    HEF+1  CBC 37
IATOM    HEF+1  N D 38
IATOM    HEF+1  C1D 39
IATOM    HEF+1  C2D 40
IATOM    HEF+1  C3D 41
IATOM    HEF+1  C4D 42
IATOM    HEF+1  CMD 43
IATOM    HEF+1  HHA 44
IATOM    HEF+1  HHB 45
IATOM    HEF+1  HHC 46
IATOM    HEF+1  HHD 47
IATOM    HEF+1 1HMA 48
IATOM    HEF+1 2HMA 49
IATOM    HEF+1 3HMA 50
IATOM    HEF+1 1HMB 51
IATOM    HEF+1 2HMB 52
IATOM    HEF+1 3HMB 53
IATOM    HEF+1  HAB 54
IATOM    HEF+1 1HBB 55
IATOM    HEF+1 3HBB 56
IATOM    HEF+1 2HBB 57
IATOM    HEF+1 1HMC 58
IATOM    HEF+1 2HMC 59
IATOM    HEF+1 3HMC 60
IATOM    HEF+1  HAC 61
IATOM    HEF+1 1HBC 62
IATOM    HEF+1 2HBC 63
IATOM    HEF+1 3HBC 64
IATOM    HEF+1 1HMD 65
IATOM    HEF+1 2HMD 66
IATOM    HEF+1 3HMD 67

ATOMNAME HEF01    0 aCB 
ATOMNAME HEF01    1 1HB 
ATOMNAME HEF01    2 2HB 
ATOMNAME HEF01    3 aCG 
ATOMNAME HEF01    4 aND1
ATOMNAME HEF01    5 aHD1
ATOMNAME HEF01    6 aCE1
ATOMNAME HEF01    7 aHE1
ATOMNAME HEF01    8 aNE2
ATOMNAME HEF01    9 aCD2
ATOMNAME HEF01   10 aHD2
ATOMNAME HEF01   11 FE  
ATOMNAME HEF01   12  CHA
ATOMNAME HEF01   13  CHB
ATOMNAME HEF01   14  CHC
ATOMNAME HEF01   15  CHD
ATOMNAME HEF01   16  N A
ATOMNAME HEF01   17  C1A
ATOMNAME HEF01   18  C2A
ATOMNAME HEF01   19  C3A
ATOMNAME HEF01   20  C4A
ATOMNAME HEF01   21  CMA
ATOMNAME HEF01   22  N B
ATOMNAME HEF01   23  C1B
ATOMNAME HEF01   24  C2B
ATOMNAME HEF01   25  C3B
ATOMNAME HEF01   26  CAB
ATOMNAME HEF01   27  CBB
ATOMNAME HEF01   28  C4B
ATOMNAME HEF01   29  CMB
ATOMNAME HEF01   30  N C
ATOMNAME HEF01   31  C1C
ATOMNAME HEF01   32  C2C
ATOMNAME HEF01   33  C3C
ATOMNAME HEF01   34  C4C
ATOMNAME HEF01   35  CMC
ATOMNAME HEF01   36  CAC
ATOMNAME HEF01   37  CBC
ATOMNAME HEF01   38  N D
ATOMNAME HEF01   39  C1D
ATOMNAME HEF01   40  C2D
ATOMNAME HEF01   41  C3D
ATOMNAME HEF01   42  C4D
ATOMNAME HEF01   43  CMD
ATOMNAME HEF01   44  HHA
ATOMNAME HEF01   45  HHB
ATOMNAME HEF01   46  HHC
ATOMNAME HEF01   47  HHD
ATOMNAME HEF01   48 1HMA
ATOMNAME HEF01   49 2HMA
ATOMNAME HEF01   50 3HMA
ATOMNAME HEF01   51 1HMB
ATOMNAME HEF01   52 2HMB
ATOMNAME HEF01   53 3HMB
ATOMNAME HEF01   54  HAB
ATOMNAME HEF01   55 1HBB
ATOMNAME HEF01   56 3HBB
ATOMNAME HEF01   57 2HBB
ATOMNAME HEF01   58 1HMC
ATOMNAME HEF01   59 2HMC
ATOMNAME HEF01   60 3HMC
ATOMNAME HEF01   61  HAC
ATOMNAME HEF01   62 1HBC
ATOMNAME HEF01   63 2HBC
ATOMNAME HEF01   64 3HBC
ATOMNAME HEF01   65 1HMD
ATOMNAME HEF01   66 2HMD
ATOMNAME HEF01   67 3HMD

ATOMNAME HEF+1    0 aCB 
ATOMNAME HEF+1    1 1HB 
ATOMNAME HEF+1    2 2HB 
ATOMNAME HEF+1    3 aCG 
ATOMNAME HEF+1    4 aND1
ATOMNAME HEF+1    5 aHD1
ATOMNAME HEF+1    6 aCE1
ATOMNAME HEF+1    7 aHE1
ATOMNAME HEF+1    8 aNE2
ATOMNAME HEF+1    9 aCD2
ATOMNAME HEF+1   10 aHD2
ATOMNAME HEF+1   11 FE  
ATOMNAME HEF+1   12  CHA
ATOMNAME HEF+1   13  CHB
ATOMNAME HEF+1   14  CHC
ATOMNAME HEF+1   15  CHD
ATOMNAME HEF+1   16  N A
ATOMNAME HEF+1   17  C1A
ATOMNAME HEF+1   18  C2A
ATOMNAME HEF+1   19  C3A
ATOMNAME HEF+1   20  C4A
ATOMNAME HEF+1   21  CMA
ATOMNAME HEF+1   22  N B
ATOMNAME HEF+1   23  C1B
ATOMNAME HEF+1   24  C2B
ATOMNAME HEF+1   25  C3B
ATOMNAME HEF+1   26  CAB
ATOMNAME HEF+1   27  CBB
ATOMNAME HEF+1   28  C4B
ATOMNAME HEF+1   29  CMB
ATOMNAME HEF+1   30  N C
ATOMNAME HEF+1   31  C1C
ATOMNAME HEF+1   32  C2C
ATOMNAME HEF+1   33  C3C
ATOMNAME HEF+1   34  C4C
ATOMNAME HEF+1   35  CMC
ATOMNAME HEF+1   36  CAC
ATOMNAME HEF+1   37  CBC
ATOMNAME HEF+1   38  N D
ATOMNAME HEF+1   39  C1D
ATOMNAME HEF+1   40  C2D
ATOMNAME HEF+1   41  C3D
ATOMNAME HEF+1   42  C4D
ATOMNAME HEF+1   43  CMD
ATOMNAME HEF+1   44  HHA
ATOMNAME HEF+1   45  HHB
ATOMNAME HEF+1   46  HHC
ATOMNAME HEF+1   47  HHD
ATOMNAME HEF+1   48 1HMA
ATOMNAME HEF+1   49 2HMA
ATOMNAME HEF+1   50 3HMA
ATOMNAME HEF+1   51 1HMB
ATOMNAME HEF+1   52 2HMB
ATOMNAME HEF+1   53 3HMB
ATOMNAME HEF+1   54  HAB
ATOMNAME HEF+1   55 1HBB
ATOMNAME HEF+1   56 3HBB
ATOMNAME HEF+1   57 2HBB
ATOMNAME HEF+1   58 1HMC
ATOMNAME HEF+1   59 2HMC
ATOMNAME HEF+1   60 3HMC
ATOMNAME HEF+1   61  HAC
ATOMNAME HEF+1   62 1HBC
ATOMNAME HEF+1   63 2HBC
ATOMNAME HEF+1   64 3HBC
ATOMNAME HEF+1   65 1HMD
ATOMNAME HEF+1   66 2HMD
ATOMNAME HEF+1   67 3HMD

#1.Basic Conformer Information: name, pka, em, rxn. 
# THIS SECTION IS79 TO BE CALIBRATED !!!
#23456789A123456789B123456789C
PROTON   HEF01      0
PKA      HEF01      0.0
ELECTRON HEF01      0
EM       HEF01      0.0
RXN      HEF01      -3.2 

PROTON   HEF+1      0
PKA      HEF+1      0.0
ELECTRON HEF+1      -1
EM       HEF+1      -15.0
RXN      HEF+1      -11.0

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#his
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HEF01 aCB  sp3       0    aCG  0    1HB  0    2HB   LIG  CA
CONNECT  HEF01 1HB  s         0    aCB
CONNECT  HEF01 2HB  s         0    aCB
CONNECT  HEF01 aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  HEF01 aND1 sp2       0    aCG  0    aCE1 0    aHD1
CONNECT  HEF01 aHD1 s         0    aND1
CONNECT  HEF01 aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  HEF01 aHE1 s         0    aCE1
CONNECT  HEF01 aNE2 sp2       0    aCE1 0    aCD2 0    FE
CONNECT  HEF01 aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  HEF01 aHD2 s         0    aCD2
#heme
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HEF01 FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0    aNE2 LIG   N     
CONNECT  HEF01  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HEF01  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HEF01  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HEF01  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HEF01  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HEF01  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HEF01  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HEF01  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HEF01  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HEF01  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA 
CONNECT  HEF01  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HEF01  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HEF01  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HEF01  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  HEF01  CAB sp3       0     C3B 0     CBB 0     HAB      
CONNECT  HEF01  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  HEF01  C4B sp2       0     C3B 0     CHC 0     N B
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HEF01  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HEF01  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HEF01  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HEF01  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HEF01  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HEF01  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HEF01  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HEF01  CAC sp3       0     C3C 0     CBC 0     HAC     
CONNECT  HEF01  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HEF01  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HEF01  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HEF01  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HEF01  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HEF01  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HEF01  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HEF01  HHA s         0     CHA
CONNECT  HEF01  HHB s         0     CHB
CONNECT  HEF01  HHC s         0     CHC
CONNECT  HEF01  HHD s         0     CHD
CONNECT  HEF01 1HMA s         0     CMA
CONNECT  HEF01 2HMA s         0     CMA
CONNECT  HEF01 3HMA s         0     CMA
CONNECT  HEF01 1HMB s         0     CMB
CONNECT  HEF01 2HMB s         0     CMB
CONNECT  HEF01 3HMB s         0     CMB
CONNECT  HEF01  HAB s         0     CAB
CONNECT  HEF01 1HBB s         0     CBB
CONNECT  HEF01 3HBB s         0     CBB
CONNECT  HEF01 2HBB s         0     CBB
CONNECT  HEF01 1HMC s         0     CMC
CONNECT  HEF01 2HMC s         0     CMC
CONNECT  HEF01 3HMC s         0     CMC
CONNECT  HEF01  HAC s         0     CAC
CONNECT  HEF01 1HBC s         0     CBC
CONNECT  HEF01 2HBC s         0     CBC
CONNECT  HEF01 3HBC s         0     CBC
CONNECT  HEF01 1HMD s         0     CMD
CONNECT  HEF01 2HMD s         0     CMD
CONNECT  HEF01 3HMD s         0     CMD

#his
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HEF+1 aCB  sp3       0    aCG  0    1HB  0    2HB   LIG  CA
CONNECT  HEF+1 1HB  s         0    aCB
CONNECT  HEF+1 2HB  s         0    aCB
CONNECT  HEF+1 aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  HEF+1 aND1 sp2       0    aCG  0    aCE1 0    aHD1
CONNECT  HEF+1 aHD1 s         0    aND1
CONNECT  HEF+1 aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  HEF+1 aHE1 s         0    aCE1
CONNECT  HEF+1 aNE2 sp2       0    aCE1 0    aCD2 0    FE
CONNECT  HEF+1 aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  HEF+1 aHD2 s         0    aCD2
#heme
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HEF+1 FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0    aNE2 LIG   N   
CONNECT  HEF+1  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HEF+1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HEF+1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HEF+1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HEF+1  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HEF+1  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HEF+1  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HEF+1  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HEF+1  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HEF+1  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA 
CONNECT  HEF+1  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HEF+1  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HEF+1  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HEF+1  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  HEF+1  CAB sp3       0     C3B 0     CBB 0     HAB      
CONNECT  HEF+1  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  HEF+1  C4B sp2       0     C3B 0     CHC 0     N B
#ONNECT |-----|----|---------|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|----|-v--|
CONNECT  HEF+1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HEF+1  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HEF+1  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HEF+1  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HEF+1  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HEF+1  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HEF+1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HEF+1  CAC sp3       0     C3C 0     CBC 0     HAC     
CONNECT  HEF+1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HEF+1  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HEF+1  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HEF+1  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HEF+1  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HEF+1  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HEF+1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HEF+1  HHA s         0     CHA
CONNECT  HEF+1  HHB s         0     CHB
CONNECT  HEF+1  HHC s         0     CHC
CONNECT  HEF+1  HHD s         0     CHD
CONNECT  HEF+1 1HMA s         0     CMA
CONNECT  HEF+1 2HMA s         0     CMA
CONNECT  HEF+1 3HMA s         0     CMA
CONNECT  HEF+1 1HMB s         0     CMB
CONNECT  HEF+1 2HMB s         0     CMB
CONNECT  HEF+1 3HMB s         0     CMB
CONNECT  HEF+1  HAB s         0     CAB
CONNECT  HEF+1 1HBB s         0     CBB
CONNECT  HEF+1 3HBB s         0     CBB
CONNECT  HEF+1 2HBB s         0     CBB
CONNECT  HEF+1 1HMC s         0     CMC
CONNECT  HEF+1 2HMC s         0     CMC
CONNECT  HEF+1 3HMC s         0     CMC
CONNECT  HEF+1  HAC s         0     CAC
CONNECT  HEF+1 1HBC s         0     CBC
CONNECT  HEF+1 2HBC s         0     CBC
CONNECT  HEF+1 3HBC s         0     CBC
CONNECT  HEF+1 1HMD s         0     CMD
CONNECT  HEF+1 2HMD s         0     CMD
CONNECT  HEF+1 3HMD s         0     CMD

#3.Atom Parameters: Partial Charges and Radii
# Radii from "Bondi, J.Phys.Chem., 68, 441, 1964."
RADIUS   HEF   FE   1.45
RADIUS   HEF    CAB 1.80
RADIUS   HEF    CBB 1.80
RADIUS   HEF    CHA 1.80
RADIUS   HEF    CHB 1.80
RADIUS   HEF    CHC 1.80
RADIUS   HEF    CHD 1.80
RADIUS   HEF    N A 1.50
RADIUS   HEF    C1A 1.80
RADIUS   HEF    C2A 1.80
RADIUS   HEF    C3A 1.80
RADIUS   HEF    C4A 1.80
RADIUS   HEF    CMA 1.80
RADIUS   HEF    N B 1.50
RADIUS   HEF    C1B 1.80
RADIUS   HEF    C2B 1.80
RADIUS   HEF    C3B 1.80
RADIUS   HEF    C4B 1.80
RADIUS   HEF    CMB 1.80
RADIUS   HEF    N C 1.50
RADIUS   HEF    C1C 1.80
RADIUS   HEF    C2C 1.80
RADIUS   HEF    C3C 1.80
RADIUS   HEF    C4C 1.80
RADIUS   HEF    CMC 1.80
RADIUS   HEF    N D 1.50
RADIUS   HEF    C1D 1.80
RADIUS   HEF    C2D 1.80
RADIUS   HEF    C3D 1.80
RADIUS   HEF    C4D 1.80
RADIUS   HEF    CMD 1.80
RADIUS   HEF    CAC 1.70
RADIUS   HEF    CBC 1.70
RADIUS   HEF    HHA 1.00
RADIUS   HEF    HHB 1.00
RADIUS   HEF    HHC 1.00
RADIUS   HEF    HHD 1.00
RADIUS   HEF   1HMA 1.00
RADIUS   HEF   2HMA 1.00
RADIUS   HEF   3HMA 1.00
RADIUS   HEF   1HMB 1.00
RADIUS   HEF   2HMB 1.00
RADIUS   HEF   3HMB 1.00
RADIUS   HEF    HAB 1.00
RADIUS   HEF   2HAB 1.00
RADIUS   HEF   1HBB 1.00
RADIUS   HEF   2HBB 1.00
RADIUS   HEF   3HBB 1.00
RADIUS   HEF   1HMC 1.00
RADIUS   HEF   2HMC 1.00
RADIUS   HEF   3HMC 1.00
RADIUS   HEF    HAC 1.00
RADIUS   HEF   1HBC 1.00
RADIUS   HEF   2HBC 1.00
RADIUS   HEF   3HBC 1.00
RADIUS   HEF   1HMD 1.00
RADIUS   HEF   2HMD 1.00
RADIUS   HEF   3HMD 1.00
RADIUS   HEF   aCB  2.00
RADIUS   HEF   1HB  1.00
RADIUS   HEF   2HB  1.00
RADIUS   HEF   aCG  1.70
RADIUS   HEF   aND1 1.50
RADIUS   HEF   aHD1 1.00
RADIUS   HEF   aCE1 1.70
RADIUS   HEF   aHE1 1.00
RADIUS   HEF   aNE2 1.50
RADIUS   HEF   aCD2 1.70
RADIUS   HEF   aHD2 1.00

CHARGE   HEF01 FE     2.00
CHARGE   HEF01  N A  -0.50
CHARGE   HEF01  N B  -0.50
CHARGE   HEF01  N C  -0.50
CHARGE   HEF01  N D  -0.50
CHARGE   HEF01 aCB    0.125
CHARGE   HEF01 aCG    0.155
CHARGE   HEF01 aNE2  -0.560
CHARGE   HEF01 aCE1   0.155
CHARGE   HEF01 aHE1   0.125
CHARGE   HEF01 aND1  -0.400
CHARGE   HEF01 aHD1   0.400
CHARGE   HEF01 aCD2  -0.125
CHARGE   HEF01 aHD2   0.125

CHARGE   HEF+1 FE     3.00
CHARGE   HEF+1  N A  -0.50
CHARGE   HEF+1  N B  -0.50
CHARGE   HEF+1  N C  -0.50
CHARGE   HEF+1  N D  -0.50
CHARGE   HEF+1 aCB    0.125
CHARGE   HEF+1 aCG    0.155
CHARGE   HEF+1 aNE2  -0.560
CHARGE   HEF+1 aCE1   0.155
CHARGE   HEF+1 aHE1   0.125
CHARGE   HEF+1 aND1  -0.400
CHARGE   HEF+1 aHD1   0.400
CHARGE   HEF+1 aCD2  -0.125
CHARGE   HEF+1 aHD2   0.125

TORSION  HEF01 1HMA  CMA  C3A  C2A  f        0.0         3      0.00
TORSION  HEF01 1HBB  CBB  CAB  C3B  f        0.0         3      0.00
TORSION  HEF01 1HMB  CMB  C2B  C1B  f        0.0         3      0.00
TORSION  HEF01 1HMC  CMC  C2C  C1C  f        0.0         3      0.00
TORSION  HEF01 1HBC  CBC  CAC  C3C  f        0.0         3      0.00
TORSION  HEF01 1HMD  CMD  C2D  C1D  f        0.0         3      0.00

TORSION  HEF+1 1HMA  CMA  C3A  C2A  f        0.0         3      0.00
TORSION  HEF+1 1HBB  CBB  CAB  C3B  f        0.0         3      0.00
TORSION  HEF+1 1HMB  CMB  C2B  C1B  f        0.0         3      0.00
TORSION  HEF+1 1HMC  CMC  C2C  C1C  f        0.0         3      0.00
TORSION  HEF+1 1HBC  CBC  CAC  C3C  f        0.0         3      0.00
TORSION  HEF+1 1HMD  CMD  C2D  C1D  f        0.0         3      0.00

